Reactivity of Combined Drugs, Advances from Molecular Modelling

Abstract Aspirin, hydrochlorothiazide and captopril are drugs widely used for the treatment of cardiovascular diseases which are the main cause of death in the world today. These drugs are generally administered in combination and in consequence it is important to analyze their molecular interactions. By computational calculations based on Functional Theory of Density (DFT), it has calculated global and local indices. These descriptors provide information related to the chemical reactivity of the isolated and combined drugs, that is the object of the present study, in addition to find some system properties as the relationship between the drug‐drug binding and their reactivity, and, the relation between the chemical descriptors and the adsorption energy of combined drugs. The findings present new insight for the delivery improvement of combined drugs such as the novel cardiovascular polypills.